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CAS 856215-36-6 1-[[4-(Trifluoromethyl)phenyl]carbonyl]-4-piperidinecarboxylic acid molecular structure lightbox
CAS RN: 856215-36-6

1-[[4-(Trifluoromethyl)phenyl]carbonyl]-4-piperidinecarboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250722 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS856215-36-6
  • Purity/Analytical Methods: >99.0%
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856215-36-6 / 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

Standard CAS: 856215-36-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
856215-36-6
Multi CAS
No
Molecular Formula
C14F3H14NO3
Molecular Weight
301.260000
Exact Mass
301.092578
InChI
InChI=1S/C14H14F3NO3/c15-14(16,17)11-3-1-9(2-4-11)12(19)18-7-5-10(6-8-18)13(20)21/h1-4,10H,5-8H2,(H,20,21)
InChIKey
KWFBUWDESLAMET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.71
TPSA
57.61

LogP / Solubility

WLOGP
2.64
MLOGP
2.34
XLogP3
2.3
Consensus LogP
2.43
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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